5-(3-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)imidazolidine-2,4-dione

• ChemBase编号: 609662
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN4O3/c19-14-4-2-13(3-5-14)12-22-8-1-9-23(11-10-22)16(24)7-6-15-17(25)21-18(26)20-15/h2-5,15H,1,6-12H2,(H2,20,21,25,26)
• InChIKey: BHZXSSMFPLMQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-{3-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.640812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6809855
• LogD (pH = 7.4): -0.10619195
• Log P: 0.18005696
• 摩尔折射率: 93.6905 cm^3
• 极化性: 35.863735 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -3.31
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5